Modelling spectroscopic properties of large molecular systems. The combined density functional theory/molecular mechanics approach

MaRDI QIDQ3521879zbMATH OpenFDO

Authors Kestutis Aidas, Kurt V. Mikkelsen, Jacob Kongsted

Publication date 26 August 2008

Mathematics Subject Classification ID

Nuclear physics (81V35) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Recommendations

• Implementation of time-dependent density functional response equations
• Chapter 11: Orbital-free embedding calculations of electronic spectra
• Ab initioquantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory
• scientific article; zbMATH DE number 2020099
• scientific article; zbMATH DE number 2239326

Cited in

(2)

• Application of quantum chemical calculations to two non-trivial cases in the field of molecular spectroscopy
• Chapter 11: Orbital-free embedding calculations of electronic spectra

This page was built for publication: Modelling spectroscopic properties of large molecular systems. The combined density functional theory/molecular mechanics approach

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3521879)